HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=157",
"results": [
{
"id": "mp-1419857",
"created_at": "2022-09-04T14:41:12.388958Z",
"structure_string": "Fe1 Cu1 As2 Pb1 O10\n1.0\n5.474684 0.000000 0.000000\n-2.115125 5.268301 0.000000\n-0.785944 -2.814598 7.136548\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Cu\n0.813044 0.435570 0.785483 As\n0.186956 0.564430 0.214517 As\n0.000000 0.000000 0.000000 Pb\n0.383919 0.176472 0.435557 O\n0.616081 0.823528 0.564443 O\n0.066504 0.342079 0.662593 O\n0.933496 0.657921 0.337407 O\n0.480192 0.685030 0.273716 O\n0.519808 0.314970 0.726284 O\n0.041861 0.214304 0.271661 O\n0.958139 0.785696 0.728339 O\n0.704799 0.290930 0.016169 O\n0.295201 0.709070 0.983831 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Fe",
"Cu",
"As",
"Pb",
"O"
],
"chemical_system": "As-Cu-Fe-O-Pb",
"density": 5.134293418943586,
"density_atomic": 0.0728741380788242,
"volume": 205.8343384284734,
"volume_molar": 8.263755728384961,
"formula_full": "Fe1 Cu1 As2 Pb1 O10",
"formula_reduced": "FeCuAs2PbO10",
"formula_anonymous": "ABCD2E10",
"energy": -77.07599788,
"energy_per_atom": -5.138399858666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.94999788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2653575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.471000Z",
"spacegroup": 2
},
{
"id": "mp-755224",
"created_at": "2022-09-04T14:41:12.392986Z",
"structure_string": "Li4 Nb2 Cr3 Fe3 O16\n1.0\n2.996521 5.195101 0.000000\n-2.996521 5.195101 0.000000\n0.000000 0.095862 9.704073\nLi Nb Cr Fe O\n4 2 3 3 16\ndirect\n0.666175 0.666175 0.096999 Li\n0.000076 0.000076 0.008639 Li\n0.000339 0.000339 0.508714 Li\n0.332817 0.332817 0.599502 Li\n0.665507 0.665507 0.507654 Nb\n0.331717 0.331717 0.005398 Nb\n0.340624 0.830034 0.785627 Cr\n0.830034 0.340624 0.785627 Cr\n0.170808 0.170808 0.286384 Cr\n0.829035 0.829035 0.780949 Fe\n0.171600 0.657952 0.282204 Fe\n0.657952 0.171600 0.282204 Fe\n0.335084 0.835016 0.407109 O\n0.519891 0.519891 0.661051 O\n0.668933 0.668933 0.891402 O\n0.999227 0.999227 0.694190 O\n0.999907 0.999907 0.195021 O\n0.835016 0.335084 0.407109 O\n0.515625 0.961979 0.657027 O\n0.961979 0.515625 0.657027 O\n0.166807 0.166807 0.904720 O\n0.832343 0.832343 0.410493 O\n0.038368 0.477999 0.157439 O\n0.477999 0.038368 0.157439 O\n0.335452 0.335452 0.392203 O\n0.170021 0.664897 0.908068 O\n0.481085 0.481085 0.153920 O\n0.664897 0.170021 0.908068 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Nb-O",
"density": 4.358895444253978,
"density_atomic": 0.0926750139082198,
"volume": 302.1310579756659,
"volume_molar": 6.498127711061359,
"formula_full": "Li4 Nb2 Cr3 Fe3 O16",
"formula_reduced": "Li4Nb2Cr3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -227.86231544,
"energy_per_atom": -8.137939837142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.10531544,
"band_gap": 1.7983000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0007445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.198000Z",
"spacegroup": 8
},
{
"id": "mp-4198",
"created_at": "2022-09-04T14:41:12.394815Z",
"structure_string": "Ag6 P2 O8\n1.0\n6.115912 0.000000 0.000000\n0.000000 6.115912 0.000000\n0.000000 0.000000 6.115912\nAg P O\n6 2 8\ndirect\n0.000000 0.500000 0.250000 Ag\n0.000000 0.500000 0.750000 Ag\n0.750000 0.000000 0.500000 Ag\n0.500000 0.250000 0.000000 Ag\n0.250000 0.000000 0.500000 Ag\n0.500000 0.750000 0.000000 Ag\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.851979 0.851979 0.851979 O\n0.648021 0.351979 0.648021 O\n0.351979 0.648021 0.648021 O\n0.648021 0.648021 0.351979 O\n0.351979 0.351979 0.351979 O\n0.148021 0.148021 0.851979 O\n0.148021 0.851979 0.148021 O\n0.851979 0.148021 0.148021 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P",
"density": 6.076726548239354,
"density_atomic": 0.06994171852835207,
"volume": 228.7618939977022,
"volume_molar": 8.610227038614761,
"formula_full": "Ag6 P2 O8",
"formula_reduced": "Ag3PO4",
"formula_anonymous": "AB3C4",
"energy": -90.01483065,
"energy_per_atom": -5.625926915625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.51883065,
"band_gap": 0.1784999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.179000Z",
"spacegroup": 218
},
{
"id": "mp-1245672",
"created_at": "2022-09-04T14:41:12.395087Z",
"structure_string": "Mo4 C6 N12\n1.0\n10.639826 -0.661496 -0.404082\n1.539414 4.890620 0.000000\n-28.841753 9.078485 5.582948\nMo C N\n4 6 12\ndirect\n0.999636 0.000154 0.166600 Mo\n0.999636 0.000211 0.666600 Mo\n0.000365 0.999845 0.833419 Mo\n0.000365 0.999789 0.333419 Mo\n0.003456 0.665281 0.084488 C\n0.999999 0.665188 0.750008 C\n0.996543 0.668737 0.415530 C\n0.003456 0.331263 0.584488 C\n0.996543 0.334720 0.915530 C\n0.999999 0.334813 0.250008 C\n0.968302 0.693529 0.112804 N\n0.050073 0.643766 0.806725 N\n0.982554 0.661670 0.450887 N\n0.968302 0.338171 0.612804 N\n0.982554 0.355777 0.950887 N\n0.050073 0.306162 0.306725 N\n0.031692 0.306473 0.887212 N\n0.949933 0.356232 0.193296 N\n0.017448 0.338327 0.549132 N\n0.031692 0.661833 0.387212 N\n0.017448 0.644225 0.049132 N\n0.949933 0.693835 0.693296 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mo",
"C",
"N"
],
"chemical_system": "C-Mo-N",
"density": 4.435935746780034,
"density_atomic": 0.09419777455246359,
"volume": 233.55116513657197,
"volume_molar": 6.393081777792914,
"formula_full": "Mo4 C6 N12",
"formula_reduced": "Mo2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -200.60247767,
"energy_per_atom": -9.118294439545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.27047767,
"band_gap": 0.1760999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.537000Z",
"spacegroup": 167
},
{
"id": "mp-1096402",
"created_at": "2022-09-04T14:41:12.395445Z",
"structure_string": "In2 Ir1 Rh1\n1.0\n-4.843593 5.150474 6.968969\n4.843593 -5.150474 6.968969\n4.843593 5.150474 -6.968969\nIn Ir Rh\n2 1 1\ndirect\n0.749142 0.000000 0.749142 In\n0.250858 0.000000 0.250858 In\n0.500000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ir",
"Rh"
],
"chemical_system": "In-Ir-Rh",
"density": 1.253040803546003,
"density_atomic": 0.005751970172630092,
"volume": 695.413898186297,
"volume_molar": 104.69700953345475,
"formula_full": "In2 Ir1 Rh1",
"formula_reduced": "In2IrRh",
"formula_anonymous": "ABC2",
"energy": -13.0795606,
"energy_per_atom": -3.26989015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.0795606,
"band_gap": 0.0489000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.258000Z",
"spacegroup": 71
},
{
"id": "mp-1110581",
"created_at": "2022-09-04T14:41:12.406084Z",
"structure_string": "Rb2 V1 Au1 F6\n1.0\n6.299085 0.000000 0.000000\n3.149543 5.455168 0.000000\n3.149543 1.818389 5.143181\nRb V Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Au\n0.220531 0.779469 0.220531 F\n0.779469 0.779469 0.220531 F\n0.779469 0.220531 0.779469 F\n0.779469 0.220531 0.220531 F\n0.220531 0.779469 0.779469 F\n0.220531 0.220531 0.779469 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"V",
"Au",
"F"
],
"chemical_system": "Au-F-Rb-V",
"density": 5.006378625373171,
"density_atomic": 0.056582560046261374,
"volume": 176.7329013007558,
"volume_molar": 10.643104085563383,
"formula_full": "Rb2 V1 Au1 F6",
"formula_reduced": "Rb2VAuF6",
"formula_anonymous": "ABC2D6",
"energy": -51.00218538,
"energy_per_atom": -5.100218538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.53018537999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.317000Z",
"spacegroup": 225
},
{
"id": "mp-1517329",
"created_at": "2022-09-04T14:41:12.472109Z",
"structure_string": "Na1 Sr1 Gd1 Se1 O6\n1.0\n0.000000 -4.054526 -4.054526\n4.054526 0.000000 -4.054526\n4.054526 -4.054526 0.000000\nNa Sr Gd Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Se\n0.724850 0.275150 0.275150 O\n0.275150 0.724850 0.724850 O\n0.724850 0.275150 0.724850 O\n0.275150 0.724850 0.275150 O\n0.724850 0.724850 0.275150 O\n0.275150 0.275150 0.724850 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Gd",
"Se",
"O"
],
"chemical_system": "Gd-Na-O-Se-Sr",
"density": 5.515975179182313,
"density_atomic": 0.07501528009510704,
"volume": 133.3061742530541,
"volume_molar": 8.027885455289798,
"formula_full": "Na1 Sr1 Gd1 Se1 O6",
"formula_reduced": "NaSrGdSeO6",
"formula_anonymous": "ABCDE6",
"energy": -74.32724716,
"energy_per_atom": -7.432724716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.20524716,
"band_gap": 2.0319,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.390000Z",
"spacegroup": 216
},
{
"id": "mp-1175749",
"created_at": "2022-09-04T14:41:12.366755Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.941684 0.000000 0.000000\n-2.641646 -5.887415 0.000000\n-2.848290 0.100394 -8.099956\nLi Mn Co O\n9 2 5 16\ndirect\n0.756042 0.740374 0.259912 Li\n0.258748 0.005610 0.498139 Li\n0.248655 0.743233 0.259870 Li\n0.741252 0.994390 0.501861 Li\n0.751345 0.256767 0.740130 Li\n0.243958 0.259626 0.740088 Li\n0.259602 0.506893 0.999718 Li\n0.740398 0.493107 0.000282 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.517225 0.261582 0.253141 Co\n0.482775 0.738418 0.746859 Co\n0.002877 0.256288 0.252609 Co\n0.500000 0.500000 0.500000 Co\n0.997123 0.743712 0.747391 Co\n0.109443 0.014177 0.238719 O\n0.606414 0.262785 0.484730 O\n0.609069 0.008450 0.239038 O\n0.162845 0.278579 0.485409 O\n0.113046 0.513829 0.750734 O\n0.602531 0.507001 0.737956 O\n0.609954 0.759538 0.988170 O\n0.153133 0.777686 0.992165 O\n0.397469 0.492999 0.262044 O\n0.837155 0.721421 0.514591 O\n0.886954 0.486171 0.249266 O\n0.393586 0.737215 0.515270 O\n0.390931 0.991550 0.760962 O\n0.890557 0.985823 0.761281 O\n0.846867 0.222314 0.007835 O\n0.390046 0.240462 0.011830 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.237126345175677,
"density_atomic": 0.1129361862186335,
"volume": 283.3458528345477,
"volume_molar": 5.3323394047871595,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.57535176,
"energy_per_atom": -6.5179797425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.05735176,
"band_gap": 0.5167999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.054000Z",
"spacegroup": 2
},
{
"id": "mp-617352",
"created_at": "2022-09-04T14:41:12.371370Z",
"structure_string": "Te12 W4 I4 Cl24\n1.0\n11.006155 0.000000 0.000000\n0.000000 11.852587 0.000000\n0.000000 4.447631 11.189117\nTe W I Cl\n12 4 4 24\ndirect\n0.188432 0.111909 0.043756 Te\n0.209716 0.939740 0.951931 Te\n0.709716 0.060260 0.548069 Te\n0.811568 0.888091 0.956244 Te\n0.509922 0.011219 0.718094 Te\n0.990078 0.011219 0.218094 Te\n0.790284 0.060260 0.048069 Te\n0.290284 0.939740 0.451931 Te\n0.009922 0.988781 0.781906 Te\n0.311568 0.111909 0.543756 Te\n0.688432 0.888091 0.456244 Te\n0.490078 0.988781 0.281906 Te\n0.005339 0.639002 0.714399 W\n0.494661 0.639002 0.214399 W\n0.994661 0.360998 0.285601 W\n0.505339 0.360998 0.785601 W\n0.970484 0.226798 0.740236 I\n0.529516 0.226798 0.240236 I\n0.029516 0.773202 0.259764 I\n0.470484 0.773202 0.759764 I\n0.614432 0.558339 0.103606 Cl\n0.669911 0.690791 0.296400 Cl\n0.482013 0.453923 0.368524 Cl\n0.005433 0.162841 0.437245 Cl\n0.505433 0.837159 0.062755 Cl\n0.017987 0.453923 0.868524 Cl\n0.330089 0.309209 0.703600 Cl\n0.385568 0.441661 0.896394 Cl\n0.679577 0.390674 0.876254 Cl\n0.830089 0.690791 0.796400 Cl\n0.320423 0.609326 0.123746 Cl\n0.114432 0.441661 0.396394 Cl\n0.179577 0.609326 0.623746 Cl\n0.878500 0.274276 0.167888 Cl\n0.494567 0.162841 0.937245 Cl\n0.885568 0.558339 0.603606 Cl\n0.820423 0.390674 0.376254 Cl\n0.121500 0.725724 0.832112 Cl\n0.517987 0.546077 0.631476 Cl\n0.994567 0.837159 0.562755 Cl\n0.378500 0.725724 0.332112 Cl\n0.621500 0.274276 0.667888 Cl\n0.169911 0.309209 0.203600 Cl\n0.982013 0.546077 0.131476 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Te",
"W",
"I",
"Cl"
],
"chemical_system": "Cl-I-Te-W",
"density": 4.123998442700669,
"density_atomic": 0.030144500011129716,
"volume": 1459.6360856459607,
"volume_molar": 19.977577195762255,
"formula_full": "Te12 W4 I4 Cl24",
"formula_reduced": "Te3WICl6",
"formula_anonymous": "ABC3D6",
"energy": -179.46822626000002,
"energy_per_atom": -4.0788233240909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.21622626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1824722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.108000Z",
"spacegroup": 14
},
{
"id": "mp-1197097",
"created_at": "2022-09-04T14:41:12.439052Z",
"structure_string": "K8 P8 H24 O32\n1.0\n9.039765 0.000000 0.000000\n0.000000 6.814737 0.000000\n0.000000 2.397756 14.277959\nK P H O\n8 8 24 32\ndirect\n0.619802 0.586819 0.321868 K\n0.119802 0.913181 0.678132 K\n0.380198 0.413181 0.678132 K\n0.880198 0.086819 0.321868 K\n0.337761 0.882744 0.127451 K\n0.837761 0.617256 0.872549 K\n0.662239 0.117256 0.872549 K\n0.162239 0.382744 0.127451 K\n0.552513 0.851501 0.512909 P\n0.052513 0.648499 0.487091 P\n0.447487 0.148499 0.487091 P\n0.947487 0.351501 0.512909 P\n0.566657 0.430935 0.060771 P\n0.066657 0.069065 0.939229 P\n0.433343 0.569065 0.939229 P\n0.933343 0.930935 0.060771 P\n0.340685 0.691626 0.489981 H\n0.840685 0.808374 0.510019 H\n0.659315 0.308374 0.510019 H\n0.159315 0.191626 0.489981 H\n0.676836 0.712000 0.080925 H\n0.176836 0.788000 0.919075 H\n0.323164 0.288000 0.919075 H\n0.823164 0.212000 0.080925 H\n0.565761 0.103192 0.201530 H\n0.065761 0.396808 0.798470 H\n0.434239 0.896808 0.798470 H\n0.934239 0.603192 0.201530 H\n0.547167 0.047350 0.308198 H\n0.047167 0.452650 0.691802 H\n0.452833 0.952650 0.691802 H\n0.952833 0.547350 0.308198 H\n0.332394 0.433963 0.315258 H\n0.832394 0.066037 0.684742 H\n0.667606 0.566037 0.684742 H\n0.167606 0.933963 0.315258 H\n0.216321 0.604225 0.314655 H\n0.716321 0.895775 0.685345 H\n0.783679 0.395775 0.685345 H\n0.283679 0.104225 0.314655 H\n0.700105 0.861868 0.460774 O\n0.200105 0.638132 0.539226 O\n0.299895 0.138132 0.539226 O\n0.799895 0.361868 0.460774 O\n0.559081 0.778917 0.618868 O\n0.059081 0.721083 0.381132 O\n0.440919 0.221083 0.381132 O\n0.940919 0.278917 0.618868 O\n0.445615 0.721291 0.460367 O\n0.945615 0.778709 0.539633 O\n0.554385 0.278709 0.539633 O\n0.054385 0.221291 0.460367 O\n0.473024 0.278404 0.122957 O\n0.973024 0.221596 0.877043 O\n0.526976 0.721596 0.877043 O\n0.026976 0.778404 0.122957 O\n0.711073 0.356827 0.023147 O\n0.211073 0.143173 0.976853 O\n0.288927 0.643173 0.976853 O\n0.788927 0.856827 0.023147 O\n0.598252 0.616059 0.114917 O\n0.098252 0.883941 0.885083 O\n0.401748 0.383941 0.885083 O\n0.901748 0.116059 0.114917 O\n0.597639 0.000771 0.255410 O\n0.097639 0.499229 0.744590 O\n0.402361 0.999229 0.744590 O\n0.902361 0.500771 0.255410 O\n0.290512 0.551994 0.274972 O\n0.790512 0.948006 0.725028 O\n0.709488 0.448006 0.725028 O\n0.209488 0.051994 0.274972 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.0705395027515423,
"density_atomic": 0.08185781075366748,
"volume": 879.57397512948,
"volume_molar": 7.356830954253428,
"formula_full": "K8 P8 H24 O32",
"formula_reduced": "KPH3O4",
"formula_anonymous": "ABC3D4",
"energy": -428.87824914,
"energy_per_atom": -5.956642349166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.89424914,
"band_gap": 5.2301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.836000Z",
"spacegroup": 14
},
{
"id": "mp-1213580",
"created_at": "2022-09-04T14:41:12.443430Z",
"structure_string": "Cu4 H32 C8 N16 O24\n1.0\n0.000000 -7.248085 0.000000\n6.865588 -3.624042 -3.248557\n6.762565 -3.624042 14.573145\nCu H C N O\n4 32 8 16 24\ndirect\n0.902022 0.901794 0.107420 Cu\n0.097978 0.098206 0.892580 Cu\n0.911236 0.598206 0.392580 Cu\n0.088764 0.401794 0.607420 Cu\n0.529701 0.283545 0.505115 H\n0.470299 0.716455 0.494885 H\n0.318360 0.216455 0.994885 H\n0.681640 0.783545 0.005115 H\n0.653967 0.312766 0.232849 H\n0.346033 0.687234 0.767151 H\n0.199582 0.187234 0.267151 H\n0.800418 0.812766 0.732849 H\n0.658439 0.259763 0.330199 H\n0.341561 0.740237 0.669801 H\n0.248401 0.240237 0.169801 H\n0.751599 0.759763 0.830199 H\n0.382661 0.516670 0.314455 H\n0.617339 0.483330 0.685545 H\n0.213786 0.983330 0.185545 H\n0.786214 0.016670 0.814455 H\n0.533617 0.034715 0.212028 H\n0.466383 0.965285 0.787972 H\n0.780360 0.465285 0.287972 H\n0.219640 0.534715 0.712028 H\n0.481643 0.708588 0.400587 H\n0.518357 0.291412 0.599413 H\n0.590818 0.791412 0.099413 H\n0.409182 0.208588 0.900587 H\n0.264179 0.778443 0.185111 H\n0.735821 0.221557 0.814889 H\n0.227732 0.721557 0.314889 H\n0.772268 0.278443 0.685111 H\n0.719175 0.930767 0.266787 H\n0.280825 0.069233 0.733213 H\n0.916729 0.569233 0.233213 H\n0.083271 0.430767 0.766787 H\n0.756285 0.969381 0.421390 C\n0.243715 0.030619 0.578610 C\n0.147055 0.530619 0.078610 C\n0.852945 0.469381 0.921390 C\n0.196597 0.623044 0.001254 C\n0.803403 0.376956 0.998746 C\n0.820895 0.876956 0.498746 C\n0.179105 0.123044 0.501254 C\n0.701058 0.295005 0.119234 N\n0.298942 0.704995 0.880766 N\n0.115297 0.204995 0.380766 N\n0.884703 0.795005 0.619234 N\n0.109044 0.799840 0.002680 N\n0.890956 0.200160 0.997320 N\n0.911564 0.700160 0.497320 N\n0.088436 0.299840 0.502680 N\n0.684808 0.438389 0.074032 N\n0.315192 0.561611 0.925968 N\n0.197230 0.061611 0.425968 N\n0.802770 0.938389 0.574032 N\n0.824919 0.151698 0.073047 N\n0.175081 0.848302 0.926953 N\n0.049664 0.348302 0.426953 N\n0.950336 0.651698 0.573047 N\n0.671871 0.133923 0.417708 O\n0.328129 0.866077 0.582292 O\n0.223502 0.366077 0.082292 O\n0.776498 0.633923 0.917708 O\n0.796005 0.863143 0.361365 O\n0.203995 0.136857 0.638635 O\n0.020513 0.636857 0.138635 O\n0.979487 0.363143 0.861365 O\n0.157528 0.896565 0.179799 O\n0.842472 0.103435 0.820201 O\n0.233891 0.603435 0.320201 O\n0.766109 0.396565 0.679799 O\n0.635740 0.357903 0.289275 O\n0.364260 0.642097 0.710725 O\n0.282918 0.142097 0.210725 O\n0.717082 0.857903 0.789275 O\n0.555829 0.645722 0.444288 O\n0.444171 0.354278 0.555712 O\n0.645839 0.854278 0.055712 O\n0.354161 0.145722 0.944288 O\n0.684463 0.951983 0.210513 O\n0.315537 0.048017 0.789487 O\n0.846959 0.548017 0.289487 O\n0.153041 0.451983 0.710513 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.8599188089702765,
"density_atomic": 0.09497703908454533,
"volume": 884.424286223811,
"volume_molar": 6.3406280276218085,
"formula_full": "Cu4 H32 C8 N16 O24",
"formula_reduced": "CuH8C2(N2O3)2",
"formula_anonymous": "AB2C4D6E8",
"energy": -525.58545571,
"energy_per_atom": -6.256969710833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.32145571000007,
"band_gap": 0.7371,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.262000Z",
"spacegroup": 15
},
{
"id": "mp-1193571",
"created_at": "2022-09-04T14:41:12.464951Z",
"structure_string": "Sc6 Ga16 Rh7\n1.0\n0.000000 6.241501 6.241501\n6.241501 0.000000 6.241501\n6.241501 6.241501 0.000000\nSc Ga Rh\n6 16 7\ndirect\n0.708750 0.708750 0.291250 Sc\n0.291250 0.708750 0.291250 Sc\n0.708750 0.291250 0.291250 Sc\n0.291250 0.291250 0.708750 Sc\n0.708750 0.291250 0.708750 Sc\n0.291250 0.708750 0.708750 Sc\n0.878589 0.878589 0.364234 Ga\n0.878589 0.364234 0.878589 Ga\n0.364234 0.878589 0.878589 Ga\n0.878589 0.878589 0.878589 Ga\n0.121411 0.121411 0.635766 Ga\n0.121411 0.635766 0.121411 Ga\n0.635766 0.121411 0.121411 Ga\n0.121411 0.121411 0.121411 Ga\n0.660259 0.660259 0.019222 Ga\n0.660259 0.019222 0.660259 Ga\n0.019222 0.660259 0.660259 Ga\n0.660259 0.660259 0.660259 Ga\n0.339741 0.339741 0.980778 Ga\n0.339741 0.980778 0.339741 Ga\n0.980778 0.339741 0.339741 Ga\n0.339741 0.339741 0.339741 Ga\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Rh"
],
"chemical_system": "Ga-Rh-Sc",
"density": 7.190125939254536,
"density_atomic": 0.05963495130192842,
"volume": 486.29200438472105,
"volume_molar": 10.098341037473544,
"formula_full": "Sc6 Ga16 Rh7",
"formula_reduced": "Sc6Ga16Rh7",
"formula_anonymous": "A6B7C16",
"energy": -157.7041282,
"energy_per_atom": -5.438073386206897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.7041282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.82e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.505000Z",
"spacegroup": 225
}
]
}